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Template-based geometric simulation of flexible frameworks
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Wells, Stephen A. and Sartbaeva, Asel (2012) Template-based geometric simulation of flexible frameworks. Materials, Volume 5 (Number 3). pp. 415-431. doi:10.3390/ma5030415 ISSN 1996-1944.
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Official URL: http://dx.doi.org/10.3390/ma5030415
Abstract
Specialised modelling and simulation methods implementing simplified physical models are valuable generators of insight. Template-based geometric simulation is a specialised method for modelling flexible framework structures made up of rigid units. We review the background, development and implementation of the method, and its applications to the study of framework materials such as zeolites and perovskites. The “flexibility window” property of zeolite frameworks is a particularly significant discovery made using geometric simulation. Software implementing geometric simulation of framework materials, “GASP”, is freely available to researchers.
Item Type: | Journal Article | ||||||||
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Subjects: | T Technology > TA Engineering (General). Civil engineering (General) | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing | ||||||||
Library of Congress Subject Headings (LCSH): | Materials -- Simulation methods, Zeolites -- Simulation methods, Perovskite -- Simulation methods | ||||||||
Journal or Publication Title: | Materials | ||||||||
Publisher: | M D P I AG | ||||||||
ISSN: | 1996-1944 | ||||||||
Official Date: | 12 March 2012 | ||||||||
Dates: |
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Volume: | Volume 5 | ||||||||
Number: | Number 3 | ||||||||
Page Range: | pp. 415-431 | ||||||||
DOI: | 10.3390/ma5030415 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||
Funder: | Leverhulme Trust (LT), Royal Society (Great Britain) |
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